2-(3-amino-1-tert-butyl-7-oxoazepan-2-yl)benzonitrile

C17H23N3O — CID 107936957

IUPAC2-(3-amino-1-tert-butyl-7-oxoazepan-2-yl)benzonitrile
SMILESCC(C)(C)N1C(=O)CCCC(N)C1c1ccccc1C#N
InChIInChI=1S/C17H23N3O/c1-17(2,3)20-15(21)10-6-9-14(19)16(20)13-8-5-4-7-12(13)11-18/h4-5,7-8,14,16H,6,9-10,19H2,1-3H3
InChIKeyFQZKWYHSUKMALY-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.74
Rot. Bonds1

About 2-(3-amino-1-tert-butyl-7-oxoazepan-2-yl)benzonitrile

2-(3-amino-1-tert-butyl-7-oxoazepan-2-yl)benzonitrile (PubChem CID 107936957) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-(3-amino-1-tert-butyl-7-oxoazepan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(3-amino-1-tert-butyl-7-oxoazepan-2-yl)benzonitrile
PubChem CID107936957
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2-(3-amino-1-tert-butyl-7-oxoazepan-2-yl)benzonitrile
SMILESCC(C)(C)N1C(=O)CCCC(N)C1c1ccccc1C#N
InChIInChI=1S/C17H23N3O/c1-17(2,3)20-15(21)10-6-9-14(19)16(20)13-8-5-4-7-12(13)11-18/h4-5,7-8,14,16H,6,9-10,19H2,1-3H3
InChIKeyFQZKWYHSUKMALY-UHFFFAOYSA-N
XLogP2.74
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1-tert-butyl-7-oxoazepan-2-yl)benzonitrile?
The IUPAC name of 2-(3-amino-1-tert-butyl-7-oxoazepan-2-yl)benzonitrile (CID 107936957) is 2-(3-amino-1-tert-butyl-7-oxoazepan-2-yl)benzonitrile.
What is the SMILES notation for 2-(3-amino-1-tert-butyl-7-oxoazepan-2-yl)benzonitrile?
The canonical SMILES for 2-(3-amino-1-tert-butyl-7-oxoazepan-2-yl)benzonitrile is CC(C)(C)N1C(=O)CCCC(N)C1c1ccccc1C#N.
What is the InChIKey of 2-(3-amino-1-tert-butyl-7-oxoazepan-2-yl)benzonitrile?
The InChIKey is FQZKWYHSUKMALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-17(2,3)20-15(21)10-6-9-14(19)16(20)13-8-5-4-7-12(13)11-18/h4-5,7-8,14,16H,6,9-10,19H2,1-3H3.
What are the key properties of 2-(3-amino-1-tert-butyl-7-oxoazepan-2-yl)benzonitrile?
2-(3-amino-1-tert-butyl-7-oxoazepan-2-yl)benzonitrile has a molecular weight of 285.39 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1-tert-butyl-7-oxoazepan-2-yl)benzonitrile is sourced from PubChem (CID 107936957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).